#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:19:00 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179371 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/68/4326871.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4326871
loop_
_publ_author_name
'María Castellano'
'Francisco R. Fortea-Pérez'
'Salah-Eddine Stiriba'
'Miguel Julve'
'Francesc Lloret'
'Donatella Armentano'
'Giovanni De Munno'
'Rafael Ruiz-Garci'
'Joan Cano'
_publ_section_title
;
 Very Long-Distance Magnetic Coupling in a Dicopper(II) Metallacyclophane
 with Extended π-Conjugated Diphenylethyne Bridges
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11279
_journal_page_last               11281
_journal_paper_doi               10.1021/ic201472b
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C112 H196 Cu2 N8 O18'
_chemical_formula_weight         2069.85
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 116.180(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.261(2)
_cell_length_b                   25.691(4)
_cell_length_c                   17.279(3)
_cell_measurement_reflns_used    9836
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.03
_cell_measurement_theta_min      2.19
_cell_volume                     6079.6(17)
_computing_cell_refinement       'Bruker APEX'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'X8APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0706
_diffrn_reflns_av_sigmaI/netI    0.0263
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            205421
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    0.412
_exptl_absorpt_correction_T_max  0.890
_exptl_absorpt_correction_T_min  0.860
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.131
_exptl_crystal_description       prism
_exptl_crystal_F_000             2252
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.27
_refine_diff_density_max         1.545
_refine_diff_density_min         -1.987
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     645
_refine_ls_number_reflns         10675
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.175
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0740
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1034P)²+16.9419P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2073
_refine_ls_wR_factor_ref         0.2220
_reflns_number_gt                9467
_reflns_number_total             10675
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201472b_si_002.cif
_cod_data_source_block           cuff2
_cod_original_cell_volume        6079.4(16)
_cod_database_code               4326871
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu 0.67414(3) 0.373215(17) 0.58152(3) 0.01944(16) Uani 1 1 d .
N1 N 0.8029(2) 0.40752(12) 0.61455(19) 0.0210(7) Uani 1 1 d .
N2 N 0.6355(2) 0.38384(12) 0.67657(19) 0.0199(6) Uani 1 1 d .
O1 O 0.6767(2) 0.36336(11) 0.47080(18) 0.0280(6) Uani 1 1 d .
O2 O 0.7560(2) 0.39088(13) 0.39450(18) 0.0332(7) Uani 1 1 d .
O3 O 0.89203(19) 0.43934(13) 0.54317(18) 0.0346(7) Uani 1 1 d .
O4 O 0.5534(2) 0.33138(11) 0.53085(17) 0.0276(6) Uani 1 1 d .
O5 O 0.4286(2) 0.30337(12) 0.55505(19) 0.0314(7) Uani 1 1 d .
O6 O 0.5093(2) 0.35846(11) 0.71109(18) 0.0272(6) Uani 1 1 d .
C1 C 0.8223(3) 0.41480(16) 0.5457(2) 0.0232(8) Uani 1 1 d .
C2 C 0.7466(3) 0.38782(15) 0.4618(2) 0.0234(8) Uani 1 1 d .
C3 C 0.5510(3) 0.35911(14) 0.6633(2) 0.0206(8) Uani 1 1 d .
C4 C 0.5058(3) 0.32846(15) 0.5756(2) 0.0232(8) Uani 1 1 d .
C5 C 0.8719(3) 0.42907(15) 0.6954(2) 0.0216(8) Uani 1 1 d .
C6 C 0.9059(3) 0.48082(16) 0.7021(3) 0.0250(8) Uani 1 1 d .
H6 H 0.8823 0.5023 0.6523 0.030 Uiso 1 1 calc R
C7 C 0.9737(3) 0.50067(17) 0.7812(3) 0.0268(8) Uani 1 1 d .
H7 H 0.9964 0.5354 0.7844 0.032 Uiso 1 1 calc R
C8 C 1.0093(3) 0.46977(17) 0.8567(3) 0.0269(9) Uani 1 1 d .
C9 C 0.9750(3) 0.41808(17) 0.8498(2) 0.0264(8) Uani 1 1 d .
H9 H 0.9983 0.3965 0.8995 0.032 Uiso 1 1 calc R
C10 C 0.9070(3) 0.39824(16) 0.7704(2) 0.0239(8) Uani 1 1 d .
H10 H 0.8842 0.3635 0.7671 0.029 Uiso 1 1 calc R
C11 C 1.0790(3) 0.49162(18) 0.9381(3) 0.0294(9) Uani 1 1 d .
C12 C 0.8650(3) 0.48834(18) 0.9946(3) 0.0296(9) Uani 1 1 d .
C13 C 0.7114(3) 0.46336(15) 0.7569(2) 0.0223(8) Uani 1 1 d .
H13 H 0.6898 0.4817 0.7039 0.027 Uiso 1 1 calc R
C14 C 0.7680(3) 0.48917(15) 0.8349(3) 0.0248(8) Uani 1 1 d .
H14 H 0.7841 0.5248 0.8341 0.030 Uiso 1 1 calc R
C15 C 0.8013(3) 0.46280(17) 0.9144(2) 0.0256(8) Uani 1 1 d .
C16 C 0.7746(3) 0.41012(17) 0.9136(3) 0.0294(9) Uani 1 1 d .
H16 H 0.7961 0.3917 0.9666 0.035 Uiso 1 1 calc R
C17 C 0.7174(3) 0.38465(16) 0.8364(3) 0.0264(8) Uani 1 1 d .
H17 H 0.6988 0.3494 0.8374 0.032 Uiso 1 1 calc R
C18 C 0.6867(2) 0.41081(15) 0.7568(2) 0.0191(7) Uani 1 1 d .
N3 N 0.4734(2) 0.31079(12) 0.2478(2) 0.0221(7) Uani 1 1 d .
N4 N 0.1839(2) 0.43449(13) 0.6263(2) 0.0232(7) Uani 1 1 d .
C19 C 0.4554(3) 0.35150(15) 0.3043(2) 0.0243(8) Uani 1 1 d .
H19A H 0.5106 0.3502 0.3628 0.029 Uiso 1 1 calc R
H19B H 0.4556 0.3865 0.2803 0.029 Uiso 1 1 calc R
C20 C 0.3602(3) 0.34507(18) 0.3127(3) 0.0332(10) Uani 1 1 d .
H20A H 0.3651 0.3143 0.3490 0.040 Uiso 1 1 calc R
H20B H 0.3055 0.3392 0.2550 0.040 Uiso 1 1 calc R
C21 C 0.3398(3) 0.39392(17) 0.3536(3) 0.0339(10) Uani 1 1 d .
H21A H 0.3979 0.4019 0.4082 0.041 Uiso 1 1 calc R
H21B H 0.3282 0.4239 0.3142 0.041 Uiso 1 1 calc R
C22 C 0.2511(4) 0.3867(2) 0.3720(4) 0.0502(13) Uani 1 1 d .
H22A H 0.1952 0.3750 0.3194 0.075 Uiso 1 1 calc R
H22B H 0.2352 0.4199 0.3907 0.075 Uiso 1 1 calc R
H22C H 0.2662 0.3607 0.4175 0.075 Uiso 1 1 calc R
C23 C 0.4004(3) 0.31759(16) 0.1524(2) 0.0256(8) Uani 1 1 d .
H23A H 0.4145 0.2907 0.1184 0.031 Uiso 1 1 calc R
H23B H 0.3340 0.3108 0.1467 0.031 Uiso 1 1 calc R
C24 C 0.3999(3) 0.37074(17) 0.1121(3) 0.0325(10) Uani 1 1 d .
H24A H 0.4649 0.3776 0.1146 0.039 Uiso 1 1 calc R
H24B H 0.3862 0.3983 0.1453 0.039 Uiso 1 1 calc R
C25 C 0.3220(4) 0.37204(19) 0.0181(3) 0.0410(11) Uani 1 1 d .
H25A H 0.2571 0.3661 0.0163 0.049 Uiso 1 1 calc R
H25B H 0.3345 0.3434 -0.0140 0.049 Uiso 1 1 calc R
C26 C 0.3206(4) 0.4241(2) -0.0269(3) 0.0506(13) Uani 1 1 d .
H26A H 0.3107 0.4528 0.0059 0.076 Uiso 1 1 calc R
H26B H 0.2672 0.4238 -0.0854 0.076 Uiso 1 1 calc R
H26C H 0.3829 0.4289 -0.0296 0.076 Uiso 1 1 calc R
C27 C 0.5789(3) 0.31836(15) 0.2614(3) 0.0249(8) Uani 1 1 d .
H27A H 0.6223 0.3175 0.3241 0.030 Uiso 1 1 calc R
H27B H 0.5846 0.3534 0.2402 0.030 Uiso 1 1 calc R
C28 C 0.6156(3) 0.27786(16) 0.2167(3) 0.0285(9) Uani 1 1 d .
H28A H 0.6163 0.2429 0.2412 0.034 Uiso 1 1 calc R
H28B H 0.5708 0.2768 0.1543 0.034 Uiso 1 1 calc R
C29 C 0.7191(3) 0.29207(17) 0.2296(3) 0.0315(9) Uani 1 1 d .
H29A H 0.7161 0.3243 0.1972 0.038 Uiso 1 1 calc R
H29B H 0.7608 0.2990 0.2915 0.038 Uiso 1 1 calc R
C30 C 0.7653(4) 0.2485(2) 0.1989(4) 0.0464(12) Uani 1 1 d .
H30A H 0.7711 0.2169 0.2327 0.070 Uiso 1 1 calc R
H30B H 0.8302 0.2594 0.2068 0.070 Uiso 1 1 calc R
H30C H 0.7239 0.2413 0.1378 0.070 Uiso 1 1 calc R
C31 C 0.4575(3) 0.25586(15) 0.2737(3) 0.0267(8) Uani 1 1 d .
H31A H 0.3895 0.2532 0.2663 0.032 Uiso 1 1 calc R
H31B H 0.4649 0.2306 0.2338 0.032 Uiso 1 1 calc R
C32 C 0.5264(3) 0.24027(17) 0.3660(3) 0.0348(10) Uani 1 1 d .
H32A H 0.5391 0.2707 0.4046 0.042 Uiso 1 1 calc R
H32B H 0.5895 0.2286 0.3686 0.042 Uiso 1 1 calc R
C33 C 0.4802(4) 0.1957(2) 0.3963(3) 0.0481(12) Uani 1 1 d .
H33A H 0.4253 0.2096 0.4058 0.058 Uiso 1 1 calc R
H33B H 0.4539 0.1687 0.3508 0.058 Uiso 1 1 calc R
C34 C 0.5548(5) 0.1714(3) 0.4788(4) 0.0638(17) Uani 1 1 d .
H34A H 0.6081 0.1566 0.4688 0.096 Uiso 1 1 calc R
H34B H 0.5237 0.1438 0.4971 0.096 Uiso 1 1 calc R
H34C H 0.5809 0.1980 0.5238 0.096 Uiso 1 1 calc R
C35 C 0.2795(3) 0.43388(16) 0.6171(3) 0.0249(8) Uani 1 1 d .
H35A H 0.3349 0.4352 0.6755 0.030 Uiso 1 1 calc R
H35B H 0.2839 0.4004 0.5906 0.030 Uiso 1 1 calc R
C36 C 0.2909(4) 0.47785(18) 0.5640(4) 0.0444(12) Uani 1 1 d .
H36A H 0.2832 0.5116 0.5879 0.053 Uiso 1 1 calc R
H36B H 0.2394 0.4752 0.5039 0.053 Uiso 1 1 calc R
C37 C 0.3925(5) 0.4754(3) 0.5647(5) 0.075(2) Uani 1 1 d .
H37A H 0.4286 0.4471 0.6052 0.090 Uiso 1 1 calc R
H37B H 0.3812 0.4634 0.5066 0.090 Uiso 1 1 calc R
C38 C 0.4445(8) 0.5090(4) 0.5807(19) 0.44(2) Uani 1 1 d .
H38A H 0.4800 0.5071 0.5453 0.662 Uiso 1 1 calc R
H38B H 0.4911 0.5076 0.6419 0.662 Uiso 1 1 calc R
H38C H 0.4080 0.5418 0.5689 0.662 Uiso 1 1 calc R
C39 C 0.0942(3) 0.43227(16) 0.5381(3) 0.0252(8) Uani 1 1 d .
H39A H 0.0350 0.4360 0.5474 0.030 Uiso 1 1 calc R
H39B H 0.0967 0.4626 0.5038 0.030 Uiso 1 1 calc R
C40 C 0.0832(3) 0.38318(16) 0.4848(3) 0.0282(9) Uani 1 1 d .
H40A H 0.0722 0.3527 0.5144 0.034 Uiso 1 1 calc R
H40B H 0.1435 0.3771 0.4780 0.034 Uiso 1 1 calc R
C41 C -0.0049(3) 0.39050(18) 0.3951(3) 0.0316(9) Uani 1 1 d .
H41A H -0.0646 0.3968 0.4028 0.038 Uiso 1 1 calc R
H41B H 0.0064 0.4215 0.3666 0.038 Uiso 1 1 calc R
C42 C -0.0210(3) 0.3429(2) 0.3369(3) 0.0441(12) Uani 1 1 d .
H42A H 0.0375 0.3368 0.3283 0.066 Uiso 1 1 calc R
H42B H -0.0770 0.3492 0.2810 0.066 Uiso 1 1 calc R
H42C H -0.0338 0.3123 0.3641 0.066 Uiso 1 1 calc R
C43 C 0.1905(3) 0.38702(17) 0.6827(3) 0.0312(9) Uani 1 1 d .
H43A H 0.1995 0.3556 0.6538 0.037 Uiso 1 1 calc R
H43B H 0.2497 0.3908 0.7381 0.037 Uiso 1 1 calc R
C44 C 0.1032(5) 0.3777(2) 0.7023(4) 0.0517(14) Uani 1 1 d .
H44A H 0.0435 0.3717 0.6480 0.062 Uiso 1 1 calc R
H44B H 0.0924 0.4086 0.7313 0.062 Uiso 1 1 calc R
C45 C 0.1259(7) 0.3282(3) 0.7632(7) 0.099(3) Uani 1 1 d .
H45A H 0.1849 0.3359 0.8172 0.119 Uiso 1 1 calc R
H45B H 0.0710 0.3237 0.7785 0.119 Uiso 1 1 calc R
C46 C 0.1408(7) 0.2805(3) 0.7305(7) 0.106(3) Uani 1 1 d .
H46A H 0.0848 0.2731 0.6751 0.160 Uiso 1 1 calc R
H46B H 0.1477 0.2526 0.7714 0.160 Uiso 1 1 calc R
H46C H 0.2003 0.2826 0.7223 0.160 Uiso 1 1 calc R
C47 C 0.1723(3) 0.48534(16) 0.6679(3) 0.0259(8) Uani 1 1 d .
H47A H 0.1628 0.5141 0.6269 0.031 Uiso 1 1 calc R
H47B H 0.1121 0.4827 0.6758 0.031 Uiso 1 1 calc R
C48 C 0.2564(4) 0.49996(19) 0.7544(3) 0.0409(11) Uani 1 1 d .
H48A H 0.3158 0.5070 0.7467 0.049 Uiso 1 1 calc R
H48B H 0.2705 0.4706 0.7953 0.049 Uiso 1 1 calc R
C49 C 0.2298(3) 0.54825(19) 0.7912(3) 0.0371(10) Uani 1 1 d .
H49A H 0.2170 0.5774 0.7502 0.045 Uiso 1 1 calc R
H49B H 0.1686 0.5413 0.7961 0.045 Uiso 1 1 calc R
C50 C 0.3079(5) 0.5647(2) 0.8786(3) 0.0542(14) Uani 1 1 d .
H50A H 0.3177 0.5371 0.9207 0.081 Uiso 1 1 calc R
H50B H 0.2873 0.5967 0.8969 0.081 Uiso 1 1 calc R
H50C H 0.3691 0.5711 0.8747 0.081 Uiso 1 1 calc R
O7 O 0.9606(3) 0.31039(17) 0.0463(3) 0.0602(10) Uani 1 1 d .
C51 C 1.0040(6) 0.3459(3) 0.1169(5) 0.078(2) Uani 1 1 d .
H51A H 1.0311 0.3265 0.1721 0.094 Uiso 1 1 calc R
H51B H 0.9540 0.3704 0.1171 0.094 Uiso 1 1 calc R
C52 C 1.0827(6) 0.3752(3) 0.1085(5) 0.077(2) Uani 1 1 d .
H52A H 1.1218 0.3512 0.0924 0.116 Uiso 1 1 calc R
H52B H 1.1245 0.3917 0.1637 0.116 Uiso 1 1 calc R
H52C H 1.0540 0.4019 0.0639 0.116 Uiso 1 1 calc R
C54 C 0.8396(7) 0.2458(4) -0.0236(7) 0.116(4) Uani 1 1 d .
H54A H 0.8143 0.2649 -0.0783 0.174 Uiso 1 1 calc R
H54B H 0.7862 0.2269 -0.0193 0.174 Uiso 1 1 calc R
H54C H 0.8896 0.2211 -0.0212 0.174 Uiso 1 1 calc R
O8 O 0.2648(2) 0.29253(14) 0.5829(2) 0.0443(8) Uani 1 1 d .
H8 H 0.3169 0.3016 0.5813 0.067 Uiso 1 1 calc R
C55 C 0.2069(4) 0.2637(2) 0.5077(4) 0.0575(15) Uani 1 1 d .
H55A H 0.1455 0.2538 0.5088 0.086 Uiso 1 1 calc R
H55B H 0.2423 0.2322 0.5057 0.086 Uiso 1 1 calc R
H55C H 0.1929 0.2850 0.4565 0.086 Uiso 1 1 calc R
O9 O 0.4658(2) 0.42856(14) 0.8137(2) 0.0430(8) Uani 1 1 d .
H9A H 0.4933 0.4102 0.7907 0.064 Uiso 1 1 calc R
C56 C 0.5315(4) 0.4659(2) 0.8670(4) 0.0545(15) Uani 1 1 d .
H56A H 0.5015 0.4851 0.8981 0.082 Uiso 1 1 calc R
H56B H 0.5481 0.4901 0.8317 0.082 Uiso 1 1 calc R
H56C H 0.5909 0.4486 0.9084 0.082 Uiso 1 1 calc R
C53 C 0.8818(6) 0.2819(3) 0.0468(6) 0.086(2) Uani 1 1 d .
H53A H 0.8306 0.3065 0.0442 0.103 Uiso 1 1 calc R
H53B H 0.9048 0.2624 0.1018 0.103 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
O1 Cu1 O4 85.01(11) .
O1 Cu1 N1 83.92(12) .
O4 Cu1 N1 167.80(12) .
O1 Cu1 N2 165.63(12) .
O4 Cu1 N2 83.24(12) .
N1 Cu1 N2 108.43(13) .
C1 N1 C5 116.6(3) .
C1 N1 Cu1 112.2(2) .
C5 N1 Cu1 131.0(2) .
C3 N2 C18 117.3(3) .
C3 N2 Cu1 113.5(2) .
C18 N2 Cu1 129.0(2) .
C2 O1 Cu1 115.2(2) .
C4 O4 Cu1 115.7(2) .
O3 C1 N1 128.0(3) .
O3 C1 C2 118.9(3) .
N1 C1 C2 113.2(3) .
O2 C2 O1 125.7(4) .
O2 C2 C1 119.9(3) .
O1 C2 C1 114.3(3) .
O6 C3 N2 128.1(3) .
O6 C3 C4 119.8(3) .
N2 C3 C4 112.1(3) .
O5 C4 O4 125.2(4) .
O5 C4 C3 119.4(3) .
O4 C4 C3 115.4(3) .
C10 C5 C6 118.5(3) .
C10 C5 N1 119.7(3) .
C6 C5 N1 121.8(3) .
C7 C6 C5 120.7(4) .
C6 C7 C8 121.0(4) .
C9 C8 C7 118.2(3) .
C9 C8 C11 122.1(4) .
C7 C8 C11 119.7(4) .
C10 C9 C8 120.8(4) .
C9 C10 C5 120.9(4) .
C12 C11 C8 177.4(5) 3_767
C11 C12 C15 177.5(5) 3_767
C18 C13 C14 120.5(4) .
C13 C14 C15 120.8(4) .
C14 C15 C16 118.3(3) .
C14 C15 C12 121.0(4) .
C16 C15 C12 120.7(4) .
C17 C16 C15 121.0(4) .
C16 C17 C18 120.5(4) .
C13 C18 C17 118.9(3) .
C13 C18 N2 119.9(3) .
C17 C18 N2 121.1(3) .
C31 N3 C27 111.3(3) .
C31 N3 C19 110.2(3) .
C27 N3 C19 106.6(3) .
C31 N3 C23 106.6(3) .
C27 N3 C23 111.4(3) .
C19 N3 C23 110.9(3) .
C39 N4 C43 112.4(3) .
C39 N4 C35 111.6(3) .
C43 N4 C35 104.9(3) .
C39 N4 C47 105.0(3) .
C43 N4 C47 111.5(3) .
C35 N4 C47 111.5(3) .
C20 C19 N3 115.4(3) .
C19 C20 C21 110.4(4) .
C22 C21 C20 111.9(4) .
C24 C23 N3 116.4(3) .
C23 C24 C25 110.3(4) .
C24 C25 C26 112.6(4) .
N3 C27 C28 115.2(3) .
C29 C28 C27 110.1(3) .
C30 C29 C28 112.0(4) .
C32 C31 N3 115.0(3) .
C31 C32 C33 109.8(4) .
C34 C33 C32 111.0(5) .
C36 C35 N4 115.0(3) .
C35 C36 C37 110.3(5) .
C38 C37 C36 124.7(8) .
C40 C39 N4 116.2(3) .
C39 C40 C41 108.6(3) .
C42 C41 C40 112.1(4) .
C44 C43 N4 116.3(4) .
C43 C44 C45 108.3(5) .
C46 C45 C44 117.2(8) .
C48 C47 N4 116.5(3) .
C47 C48 C49 110.1(4) .
C50 C49 C48 113.9(4) .
C53 O7 C51 113.7(6) .
O7 C51 C52 109.3(6) .
O7 C53 C54 113.2(8) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.948(3) .
Cu1 O4 1.973(3) .
Cu1 N1 1.993(3) .
Cu1 N2 1.994(3) .
N1 C1 1.360(5) .
N1 C5 1.439(5) .
N2 C3 1.363(5) .
N2 C18 1.434(5) .
O1 C2 1.304(5) .
O2 C2 1.236(5) .
O3 C1 1.254(5) .
O4 C4 1.276(5) .
O5 C4 1.248(5) .
O6 C3 1.246(5) .
C1 C2 1.562(5) .
C3 C4 1.572(5) .
C5 C10 1.407(6) .
C5 C6 1.413(6) .
C6 C7 1.398(5) .
C7 C8 1.415(6) .
C8 C9 1.413(6) .
C8 C11 1.451(5) .
C9 C10 1.401(5) .
C11 C12 1.212(6) 3_767
C12 C11 1.212(6) 3_767
C12 C15 1.452(5) .
C13 C18 1.402(5) .
C13 C14 1.405(5) .
C14 C15 1.410(6) .
C15 C16 1.412(6) .
C16 C17 1.394(6) .
C17 C18 1.413(5) .
N3 C31 1.532(5) .
N3 C27 1.533(5) .
N3 C19 1.537(5) .
N3 C23 1.538(5) .
N4 C39 1.535(5) .
N4 C43 1.536(5) .
N4 C35 1.536(4) .
N4 C47 1.538(5) .
C19 C20 1.532(6) .
C20 C21 1.538(6) .
C21 C22 1.531(7) .
C23 C24 1.531(6) .
C24 C25 1.533(6) .
C25 C26 1.542(7) .
C27 C28 1.541(5) .
C28 C29 1.538(6) .
C29 C30 1.537(6) .
C31 C32 1.526(6) .
C32 C33 1.552(7) .
C33 C34 1.512(7) .
C35 C36 1.513(6) .
C36 C37 1.547(7) .
C37 C38 1.122(10) .
C39 C40 1.526(6) .
C40 C41 1.552(6) .
C41 C42 1.533(7) .
C43 C44 1.531(7) .
C44 C45 1.588(9) .
C45 C46 1.410(12) .
C47 C48 1.527(6) .
C48 C49 1.528(6) .
C49 C50 1.514(7) .
O7 C53 1.412(8) .
O7 C51 1.432(8) .
C51 C52 1.477(10) .
C54 C53 1.435(12) .
O8 C55 1.416(7) .
O9 C56 1.399(6) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O8 H8 O5 0.84 1.95 2.760(4) 162.0
O9 H9A O6 0.84 2.00 2.804(4) 159.4
